MolNFT v1 · #63951 · protein
Anionic trypsin variant S195A in complex with bovine pancreatic trypsin inhibitor (bpti) cleaved at the scissile bond (LYS15-ALA16) determined to the 1.46 a resolution limit
3FP7 · Anionic trypsin-2: “Anionic trypsin variant S195A in complex with bovine pancreatic trypsin inhibitor (bpti) cleaved at the…”. X-ray diffraction, 2 ligands (CA, SO4), 1 pocket (best druggability 0.32). MolNFT v1 #63951 on GenesisL1…
- PDB
- 3FP7
- Type
- protein
- Length
- 281 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Anionic trypsin-2; Pancreatic trypsin inhibitor
- EC
- 3.4.21.4
- UniProt
- P00763, P00974
- Ligands
- CA, SO4
- Pockets
- 1 · best druggability 0.32
Structure
x-ray diffraction · 3 distinct chains · 12% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Anionic trypsin-2 (EC 3.4.21.4) | protein | 223 | 10% helix, 36% strand | P00763 |
| I | Pancreatic trypsin inhibitor | protein | 15 | 27% helix, 7% strand | P00974 |
| J | Pancreatic trypsin inhibitor | protein | 43 | 19% helix, 35% strand | P00974 |
Ligands and binding sites
- CA · Calcium ion · metal · chains E
- SO4 · Sulfate ion · ion · 4 copies · chains J, I, E
- EDO · 1,2-ethanediol · additive · 5 copies · chains E, I, J
- PG4 · Tetraethylene glycol · additive · chains E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 67 | 0.32 | 0.76 | 18 | empty |
Interfaces
3 interfaces between chains.
- I–J · 719 Ų buried · 11 hydrogen bonds · protein-protein
- E–J · 450 Ų buried · 3 hydrogen bonds · protein-protein
- E–I · 354 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 disulfide (disulfide).
Compared structures
- 3FP7 · Anionic trypsin variant S195A in complex with bovine pancreatic trypsin inhibitor (BPTI)… · the same entry in another collection · chain E against E, TM-score 1.00
- P00763 · AlphaFold monomer V2.0 prediction for anionic trypsin-2 (P00763) · a predicted model of the same protein · chain E against A, TM-score 1.00
- P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain J against A, TM-score 0.96
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P00763
- Every structure of UniProt P00974
- Elsewhere: RCSB PDB 3FP7 · PDBe 3FP7 · UniProt P00763 · UniProt P00974
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